[Wien] BLYP functional

[L. D. Marks]

Option 23 is (as it says) the BLYP energies but with the PBE potential. 
This is not exactly the same as BLYP energies and potential.

On Wed, 26 Jul 2006, Saeid Jalali wrote:

> Laurence, I am not sure if the following functional with the potential  option of 23 is what you have already called BLYP+GGA. Can you give us  more information about the pure BLYP and its applications?
>
> ! potential option 23: BLYP GGA (PBE potential)
>  !
>        IF(igrad.EQ.23) THEN
>        GDGGu=GXU*GGXU+GYU*GGYU+GZU*GGZU
>        GDGGd=GXD*GGXD+GYD*GGYD+GZD*GGZD
>        T=SQRT((GXU+GXD)**2+(GYU+GYD)**2+(GZU+GZD)**2)
>        call pbe1(fu,gmagu,gdggu,g2u,fd,gmagd,gdggd,g2d, &
>                   t,gdggt,1,1, &
>               exupls,exdnls,vxupls,vxdnls,eclsd,vcupls,vcdnls, &
>               exuppw,exdnpw,vxuppw,vxdnpw,ecpw,vcuppw,vcdnpw, &
>               exuppb,exdnpb,vxuppb,vxdnpb,ecpbe,vcuppb,vcdnpb)
>        vxu=2.d0*(vxuppb+vcuppb)
>        vxd=2.d0*(vxdnpb+vcdnpb)
>  !
>        call excblyp(fu,fd,gmagu, gmagd, t, exb88,eclyp)
>        exu=2.D0*(exb88+eclyp)
>        exd=2.D0*(exb88+eclyp)
>        RETURN
>        ENDIF
>
> "L. D. Marks" <L-marks at northwestern.edu> wrote:  Does anyone have a Wien2k compatible version of the BLYP functional? The
> current code has the BLYP energies + PBE potential. It would save me a bit
> of time if someone has a working version, otherwise I can probably adapt
> code from the DFT repository or PWscf.
>
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
>
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>
>
> Sincerely yours,
> S. Jalali.
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.      :+98-0311-793 2435
> Office             :+98-0311-793 2430
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>
> ---------------------------------
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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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